question on admittance code tutorial

[rose]

Hi everyone,
I have a question on the admittance code tutorial.
In that code the Hamiltonian is calculated from calculateHamiltonianAndOverlap. But with what bases? tight binding as mentioned in the reference paper at gamma point? In addition, what should i do to improve it for DFT ?
thanks in advanced,
Rose

[Anders Blom]

Actually this function doesn't calculate the Hamiltonian, it just extracts it from an existing calculation, which can be made with any method available in ATK, DFT or tight-binding, or DFTB.

[rose]

Hi,
Thanks.
Then, In the admittance code tutorial in the site, where do we define the calculation parameters? I want to use DFT with my own setup parameters.
yours
Rose.

[Anders Blom]

The scripts in the tutorial are all for post-processing. First you run the normal device calculation with whatever parameters you choose, and then you can see that this in imported via the "nlread" statement in the scripts.

[rose]

Thanks for the fast response.
Now I got it.
Thanks again
Rose